2-(7-methoxy-1-benzofuran-2-yl)-7,8-dimethylquinoline-4-carboxylic acid

C21H17NO4 — CID 3995413

IUPAC2-(7-methoxy-1-benzofuran-2-yl)-7,8-dimethylquinoline-4-carboxylic acid
SMILESCOc1cccc2cc(-c3cc(C(=O)O)c4ccc(C)c(C)c4n3)oc12
InChIInChI=1S/C21H17NO4/c1-11-7-8-14-15(21(23)24)10-16(22-19(14)12(11)2)18-9-13-5-4-6-17(25-3)20(13)26-18/h4-10H,1-3H3,(H,23,24)
InChIKeyKYXFJWZQCODUJW-UHFFFAOYSA-N
MW347.37 g/mol
LogP4.97
Rot. Bonds3

About 2-(7-methoxy-1-benzofuran-2-yl)-7,8-dimethylquinoline-4-carboxylic acid

2-(7-methoxy-1-benzofuran-2-yl)-7,8-dimethylquinoline-4-carboxylic acid (PubChem CID 3995413) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-(7-methoxy-1-benzofuran-2-yl)-7,8-dimethylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(7-methoxy-1-benzofuran-2-yl)-7,8-dimethylquinoline-4-carboxylic acid
PubChem CID3995413
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name2-(7-methoxy-1-benzofuran-2-yl)-7,8-dimethylquinoline-4-carboxylic acid
SMILESCOc1cccc2cc(-c3cc(C(=O)O)c4ccc(C)c(C)c4n3)oc12
InChIInChI=1S/C21H17NO4/c1-11-7-8-14-15(21(23)24)10-16(22-19(14)12(11)2)18-9-13-5-4-6-17(25-3)20(13)26-18/h4-10H,1-3H3,(H,23,24)
InChIKeyKYXFJWZQCODUJW-UHFFFAOYSA-N
XLogP4.97
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-2-(7-methoxy-1-benzofuran-2-yl)-8-methylquinoline-4-carboxylic acid
CID 4689078
6,8-dichloro-2-(7-methoxy-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 5028498
6-(diethylsulfamoyl)-2-(7-methoxy-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 3588833
2-(6-methoxy-1-benzofuran-2-yl)-8-methylquinoline-4-carboxylic acid
CID 4611489
6-(azepan-1-ylsulfonyl)-2-(7-methoxy-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 5123475
2-(6-methoxy-1-benzofuran-2-yl)-6,8-dimethylquinoline-4-carboxylic acid
CID 3895723
2-(5-bromothiophen-2-yl)-7,8-dimethylquinoline-4-carboxylic acid
CID 63462150
N-[5-(7-methoxy-1-benzofuran-2-yl)-1,3,4-oxadiazol-2-yl]-2-methylbenzamide
CID 40956695
N-[3-(7-methoxy-1-benzofuran-2-yl)-1,2-oxazol-5-yl]benzamide
CID 71480978
2-[(E)-2-(7-methoxy-1-benzofuran-2-yl)ethenyl]quinoline-4-carboxylic acid
CID 6211924
methyl 2-[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl]oxyacetate
CID 7295564
[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] 4-methylbenzoate
CID 44915884

Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-1-benzofuran-2-yl)-7,8-dimethylquinoline-4-carboxylic acid?
The IUPAC name of 2-(7-methoxy-1-benzofuran-2-yl)-7,8-dimethylquinoline-4-carboxylic acid (CID 3995413) is 2-(7-methoxy-1-benzofuran-2-yl)-7,8-dimethylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(7-methoxy-1-benzofuran-2-yl)-7,8-dimethylquinoline-4-carboxylic acid?
The canonical SMILES for 2-(7-methoxy-1-benzofuran-2-yl)-7,8-dimethylquinoline-4-carboxylic acid is COc1cccc2cc(-c3cc(C(=O)O)c4ccc(C)c(C)c4n3)oc12.
What is the InChIKey of 2-(7-methoxy-1-benzofuran-2-yl)-7,8-dimethylquinoline-4-carboxylic acid?
The InChIKey is KYXFJWZQCODUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c1-11-7-8-14-15(21(23)24)10-16(22-19(14)12(11)2)18-9-13-5-4-6-17(25-3)20(13)26-18/h4-10H,1-3H3,(H,23,24).
What are the key properties of 2-(7-methoxy-1-benzofuran-2-yl)-7,8-dimethylquinoline-4-carboxylic acid?
2-(7-methoxy-1-benzofuran-2-yl)-7,8-dimethylquinoline-4-carboxylic acid has a molecular weight of 347.37 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-1-benzofuran-2-yl)-7,8-dimethylquinoline-4-carboxylic acid is sourced from PubChem (CID 3995413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).